Full wwPDB X-ray Structure Validation Report...

Full wwPDB X-ray Structure Validation Report i○

Mar 13, 2018 – 11:41 am GMT

PDB ID : 1SMKTitle : Mature and translocatable forms of glyoxysomal malate dehydrogenase have

different activities and stabilities but similar crystal structuresAuthors : Cox, B.; Chit, M.M.; Weaver, T.; Bailey, J.; Gietl, C.; Bell, E.; Banaszak, L.

Deposited on : 2004-03-09Resolution : 2.50 Å(reported)

This is a Full wwPDB X-ray Structure Validation Report for a publicly released PDB entry.

We welcome your comments at [email protected] user guide is available at

https://www.wwpdb.org/validation/2017/XrayValidationReportHelpwith specific help available everywhere you see the i○ symbol.

The following versions of software and data (see references i○) were used in the production of this report:

MolProbity : 4.02b-467Mogul : 1.7.3 (157068), CSD as539be (2018)

Xtriage (Phenix) : 1.13EDS : trunk31020

Percentile statistics : 20171227.v01 (using entries in the PDB archive December 27th 2017)Refmac : 5.8.0158CCP4 : 7.0 (Gargrove)

Ideal geometry (proteins) : Engh & Huber (2001)Ideal geometry (DNA, RNA) : Parkinson et al. (1996)

Validation Pipeline (wwPDB-VP) : trunk31020

https://www.wwpdb.org/validation/2017/XrayValidationReportHelp



https://www.wwpdb.org/validation/2017/XrayValidationReportHelp#references

Full wwPDB X-ray Structure Validation Report 1SMK

1 Overall quality at a glance i○

The following experimental techniques were used to determine the structure:X-RAY DIFFRACTION

The reported resolution of this entry is 2.50 Å.

Percentile scores (ranging between 0-100) for global validation metrics of the entry are shown inthe following graphic. The table shows the number of entries on which the scores are based.

Metric Whole archive(#Entries)

Similar resolution(#Entries, resolution range(Å))

Rfree 111664 4155 (2.50-2.50)Clashscore 122126 4827 (2.50-2.50)

Ramachandran outliers 120053 4735 (2.50-2.50)Sidechain outliers 120020 4737 (2.50-2.50)RSRZ outliers 108989 4058 (2.50-2.50)

The table below summarises the geometric issues observed across the polymeric chains and their fitto the electron density. The red, orange, yellow and green segments on the lower bar indicate thefraction of residues that contain outliers for >=3, 2, 1 and 0 types of geometric quality criteria. Agrey segment represents the fraction of residues that are not modelled. The numeric value for eachfraction is indicated below the corresponding segment, with a dot representing fractions <=5%The upper red bar (where present) indicates the fraction of residues that have poor fit to theelectron density. The numeric value is given above the bar.

Mol Chain Length Quality of chain

1 A 326

1 B 326

1 C 326

1 D 326

1 E 326

1 F 326Continued on next page...

https://www.wwpdb.org/validation/2017/XrayValidationReportHelp#overall_quality


Continued from previous page...Mol Chain Length Quality of chain

1 G 326

1 H 326


2 Entry composition i○

There are 3 unique types of molecules in this entry. The entry contains 18870 atoms, of which 0are hydrogens and 0 are deuteriums.

In the tables below, the ZeroOcc column contains the number of atoms modelled with zero occu-pancy, the AltConf column contains the number of residues with at least one atom in alternateconformation and the Trace column contains the number of residues modelled with at most 2atoms.

• Molecule 1 is a protein called Malate dehydrogenase, glyoxysomal.

Mol Chain Residues Atoms ZeroOcc AltConf Trace

1 A 313 Total C N O S2309 1469 396 431 13 0 0 0

1 B 313 Total C N O S2309 1469 396 431 13 0 0 0

1 C 313 Total C N O S2309 1469 396 431 13 0 0 0

1 D 313 Total C N O S2309 1469 396 431 13 0 0 0

1 E 313 Total C N O S2309 1469 396 431 13 0 0 0

1 F 313 Total C N O S2309 1469 396 431 13 0 0 0

1 G 313 Total C N O S2309 1469 396 431 13 0 0 0

1 H 313 Total C N O S2309 1469 396 431 13 0 0 0

There are 48 discrepancies between the modelled and reference sequences:

Chain Residue Modelled Actual Comment ReferenceA 357 HIS - EXPRESSION TAG UNP P19446A 358 HIS - EXPRESSION TAG UNP P19446A 359 HIS - EXPRESSION TAG UNP P19446A 360 HIS - EXPRESSION TAG UNP P19446A 361 HIS - EXPRESSION TAG UNP P19446A 362 HIS - EXPRESSION TAG UNP P19446B 357 HIS - EXPRESSION TAG UNP P19446B 358 HIS - EXPRESSION TAG UNP P19446B 359 HIS - EXPRESSION TAG UNP P19446B 360 HIS - EXPRESSION TAG UNP P19446B 361 HIS - EXPRESSION TAG UNP P19446B 362 HIS - EXPRESSION TAG UNP P19446C 357 HIS - EXPRESSION TAG UNP P19446

Continued on next page...

https://www.wwpdb.org/validation/2017/XrayValidationReportHelp#entry_composition


Continued from previous page...Chain Residue Modelled Actual Comment Reference

C 358 HIS - EXPRESSION TAG UNP P19446C 359 HIS - EXPRESSION TAG UNP P19446C 360 HIS - EXPRESSION TAG UNP P19446C 361 HIS - EXPRESSION TAG UNP P19446C 362 HIS - EXPRESSION TAG UNP P19446D 357 HIS - EXPRESSION TAG UNP P19446D 358 HIS - EXPRESSION TAG UNP P19446D 359 HIS - EXPRESSION TAG UNP P19446D 360 HIS - EXPRESSION TAG UNP P19446D 361 HIS - EXPRESSION TAG UNP P19446D 362 HIS - EXPRESSION TAG UNP P19446E 357 HIS - EXPRESSION TAG UNP P19446E 358 HIS - EXPRESSION TAG UNP P19446E 359 HIS - EXPRESSION TAG UNP P19446E 360 HIS - EXPRESSION TAG UNP P19446E 361 HIS - EXPRESSION TAG UNP P19446E 362 HIS - EXPRESSION TAG UNP P19446F 357 HIS - EXPRESSION TAG UNP P19446F 358 HIS - EXPRESSION TAG UNP P19446F 359 HIS - EXPRESSION TAG UNP P19446F 360 HIS - EXPRESSION TAG UNP P19446F 361 HIS - EXPRESSION TAG UNP P19446F 362 HIS - EXPRESSION TAG UNP P19446G 357 HIS - EXPRESSION TAG UNP P19446G 358 HIS - EXPRESSION TAG UNP P19446G 359 HIS - EXPRESSION TAG UNP P19446G 360 HIS - EXPRESSION TAG UNP P19446G 361 HIS - EXPRESSION TAG UNP P19446G 362 HIS - EXPRESSION TAG UNP P19446H 357 HIS - EXPRESSION TAG UNP P19446H 358 HIS - EXPRESSION TAG UNP P19446H 359 HIS - EXPRESSION TAG UNP P19446H 360 HIS - EXPRESSION TAG UNP P19446H 361 HIS - EXPRESSION TAG UNP P19446H 362 HIS - EXPRESSION TAG UNP P19446

• Molecule 2 is CITRIC ACID (three-letter code: CIT) (formula: C6H8O7).


Mol Chain Residues Atoms ZeroOcc AltConf

2 C 1 Total C O13 6 7 0 0

• Molecule 3 is water.

Mol Chain Residues Atoms ZeroOcc AltConf

3 A 79 Total O79 79 0 0

3 B 48 Total O48 48 0 0

3 C 114 Total O114 114 0 0

3 D 45 Total O45 45 0 0

3 E 17 Total O17 17 0 0

3 F 46 Total O46 46 0 0

3 G 18 Total O18 18 0 0

3 H 18 Total O18 18 0 0


3 Residue-property plots i○

These plots are drawn for all protein, RNA and DNA chains in the entry. The first graphic fora chain summarises the proportions of the various outlier classes displayed in the second graphic.The second graphic shows the sequence view annotated by issues in geometryand electron density.Residues are color-coded according to the number of geometric quality criteria for which theycontain at least one outlier: green = 0, yellow = 1, orange = 2 and red = 3 or more. A red dotabove a residue indicates a poor fit to the electron density (RSRZ > 2). Stretches of 2 or moreconsecutive residues without any outlier are shown as a green connector. Residues present in thesample, but not in the model, are shown in grey.

• Molecule 1: Malate dehydrogenase, glyoxysomal

Chain A:

ARG

ALA

LYS

GLY

GLY

ALA

PRO

G44

F45

K46

V47

A48

I56

L60

L63

L69

V70

S71

V72

N80

A81

P82

A95

F100

A109

M113

R124•

K125•

P126•

G127•

M128•

T129•

R130

D131•

D132

L133

N165

S166

T167

V168

P169

I170

V174

L187

M191

L192

D193

V194

T199

E203

V214

G218

G219

H220

A221

T224

L228

V232

T239

E242

I243

T247

Q251

V258

K261

A262

G263

T268

M271

A272

V276

R287

E294

C295

A296

V302

T303

F308

A309

S310

K311

V312

Y323

S324

L325

L328

N329

E332

R333

I334

V351

R355

S356

HIS

HIS

HIS

HIS

HIS

HIS


Chain B:

ARG

ALA

LYS

GLY

GLY

ALA

PRO

G44

A48

I49

L50

I56

L60

L63

S71

A81

P82

G83

I88

V97

F100

A109

L110

M113

I116

I117

V118

P119

A120

R124•

K125•

P126•

G127•

M128•

T129•

R130

D131•

D132

L133

F134

K142

T143

E146

C152

I156

I160

N165

S166

T167

V168

P169

I170

V174

L187

D193

D208

P209

R210

P215

V216

V217

G218

G219

H220

A221

T224

L228

L229

V232

K233

P234

T247

Q251

A262

G263

A264

M271

A272

Y273

V276

K277

D280

R284

G285

L286

I293

A296

S299

E304

L305

P306

F307

F308

A309

S310

K311

V312

G315

I319

E320

E321

L325

G326

P327

L336

K340

I347

V351

R355•

S356•

HIS

HIS

HIS

HIS

HIS

HIS


Chain C:

ARG

ALA

LYS

GLY

GLY

ALA

PRO

G44

A48

I49

L50

G55

L63

M64

K65

L73

A81

P82

I88

M91

V97

F100

L101

G102

Q103

Q104

Q105

A109

M113

D114

L115

P119

R130

F134

T143

I156

N165

S166

T167

V168

P169

D182

P183

K184

R185

L186

L187

T199

E203

G219

H220

A221

T224

I225

L226

L229

V232

K233

T239

Q240

E241

E242

Y245

R249

T255

V258

E259

S266

A267

T268

A272

V276

R284

C295

A296

S300

Q301

V302

T303

A309

S310

N317

V322

Y323

S324

L336

E337

K340

K341

K349

G350

V351

R355

S356•

HIS

HIS

HIS

HIS

HIS

HIS

https://www.wwpdb.org/validation/2017/XrayValidationReportHelp#residue_plots



Chain D:

ARG

ALA

LYS

GLY

GLY

ALA

PRO

G44

A48

I49

L50

G55

I56

L60

L63

M64

K65

M66

N67

P68

L69

V70

A81

P82

M91

A95

F100

Q104

Q105

L110

M113

I116

I117

V118

P119

A120

G121

V122

P123•

R124•

K125•

P126•

G127•

M128•

T129•

R130•

D131•

D132•

L133•

F134

N137

A138

G139

I140

V141

K142

T143

L144

C145

E146

G147

I148

C152

P153

R154•

A155

I156

V164

N165

S166

T167

V168

P169

I170

V174

R185

L186

L187

M191

V204

P215

G218

G219

H220

A221

G222

V223

T224

L228

L229

V232

T239

E242

L246

T247

Q251

S266

A267

T268

L269

S270

M271

A272

V276

A281

R287

V292

A296

Q301•

E304

L305

F308

A309

S310

K311

G315

R316

N317

G318

I319

E320

L328

L336

E337

K338

A339

K340

K349

G350

V351

R355•

S356•

HIS

HIS

HIS

HIS

HIS

HIS


Chain E:

ARG

ALA

LYS

GLY

GLY

ALA

PRO

G44

F45

K46

V47

A48

I49

L50

A53

G54

G55

I56

G57

Q58

P59

L60

L63

M64

K65

M66

N67

P68

L69

V70

S71

V72

L73

V78

V79

N80

A81

P82

G83

V84

I88

A95

F100

L101

G102

Q103

Q104

A109

L110

M113

I116

I117

V118

P119

V122

P123

R124•

K125•

P126•

G127•

M128•

T129•

R130•

D131•

D132

L133

F134

K135

I136

N137

V141

K142

T143

L144

C145

E146

G147

I148

C152

P153

R154•

A155

I156

L159

I160

V164

N165

S166

T167

V168

P169

I170

A171

A172

E173

V174

F175

K176

R185

L186

L187

M191

V195

R196

A197

N198

T199

F200

V201

A202

E203

V204

L207

D213

V214

V217

G218

G219

H220

A221

G222

V223

T224

I225

L226

P227

L228

Q231

V232

K233

P234

P235

F238

T239

Q240•

E241

E242

I243

S244

Y245

L246

T247

Q251

T255

V258

E259

A260

K261

A262

G263

T268

L269

S270

M271

A272

Y273

A274

A275

V276

R284

R287

G288

D289

A290

G291•

V292

I293

V298

E304

L305

F308

K311

V312

R313

I319

E320

P327

L328

N329

E330

Y331

E332

R333

L336

E337

K338

K341

I347

E348

K349

G350

V351

I354

R355•

S356•

HIS

HIS

HIS

HIS

HIS

HIS


Chain F:

ARG

ALA

LYS

GLY

GLY

ALA

PRO

G44

F45

K46

V47

A48

I49

L50

I56

P59

L60

L63

S71

V72

Y76

D77

N80

A81

P82

G83

V84

T85

A86

D87

M91

A95

G99

F100

E107

A108

A109

G112

M113

I116

P119

A120

R124

K125•

P126•

G127•

M128•

T129•

R130

D131

D132

L133

N137

A138

G139

I140

V141

K142

T143

L144

C145

E146

G147

I148

C151

C152

I160

V168

P169

I170

L186

L187

T190

M191

T199

E203

P215

V216

V217

H220

L228

L229

S230

Q231

V232

K233

T239

Q240

E241

E242

T247

Q251

V257

V258

K261

A262

G263

A264

G265

L269

S270

M271

A272

V276

A296

E304

L305

A309

S310

K311

G315

E320

N329

R333

L336

I354

R355

S356•

HIS

HIS

HIS

HIS

HIS

HIS


Chain G:


ARG

ALA

LYS

GLY

GLY

ALA

PRO

G44

F45

K46

V47

A48

I49

L50

I56

L60

A61

M62

L63

V72

Y76

D77

N80

A81

P82

R98

G99

F100

L101

G102

Q103

Q104

Q105

A109

M113

D114

L115

I116

I117

V118

P119

V122

P123•

R124•

K125

P126

G127•

M128•

T129•

R130•

L133•

F134

K135

I136

N137

A138

K142

T143

E146

A149

C152

P153

R154•

A155

I156

P163

V164

N165

S166

T167

V168

P169

I170

A171

A172

E173

V174

F175

K176

K177

A178•

R185

L186

L187

M191

V195

R196

A197

N198

T199

F200

V201

A202

E203

V204

L205

G206

L207

D213

V214

G218

A221

G222

V223

F238

T239

Q240

E241

E242

I243

S244

Y245

R249

I250

Q251

A262

G263

A264

S270

M271

A272

Y273

V276

K277

F278

R284

G285

L286

D289

V298

S299

S300

Q301

V302

T303

E304

L305

P306

F307

F308

G315

R316

I319

E320

N329

E330

Y331•

E332

R333

E337

K338

K341•

I347

E348•

F353

I354

R355•

S356•

HIS

HIS

HIS

HIS

HIS

HIS


Chain H:

ARG

ALA

LYS

GLY

GLY

ALA

PRO

G44•

F45

K46

V47

A48

I49

L50

G55

I56

L60

L63

N67

P68

L69

V70

S71

V72

V78

V79

N80

A81

P82

T85

A86

D87

H90

M91

D92

T93

G94

A95

V96

V97

R98

G99

F100

L101

Q104

Q105

L106

E107

M113

D114

L115

I116

I117

V118

P119

V122

P123

R124•

K125•

P126•

G127•

M128•

T129•

R130•

D131

D132

L133•

F134

N137

V141

L144

G147

I148

A149

K150

C151

C152

P153

I156

I160

P163

V164

N165

S166

T167

V168

P169

I170

A171

V174

K177•

T180

Y181

D182

P183

K184

R185

L186

L187

M191

L192

D193

T199

E203

V204

V214

P215

V216

V217

G218

G219

H220

A221

T224

L228

L229

S230

Q231

V232

K233

T239

E242

L246

T247

D248

R249

I250

Q251

N252

G253

E256

V257

V258

A262

G263

T268

M271

V276

D289

A296

S300

Q301

V302

T303

E304•

F308

A309

S310

L325

G326

P327

L328

N329

E332

L336

E337

K340

K341

I347

G350

V351

S352

R355•

S356•

HIS

HIS

HIS

HIS

HIS

HIS


4 Data and refinement statistics i○

Property Value SourceSpace group P 1 21 1 DepositorCell constantsa, b, c, α, β, γ

137.43Å 88.05Å 138.82Å90.00◦ 91.53◦ 90.00◦ Depositor

Resolution (Å) 13.00 – 2.5019.80 – 2.48

DepositorEDS

% Data completeness(in resolution range)

85.3 (13.00-2.50)85.2 (19.80-2.48)

DepositorEDS

Rmerge (Not available) DepositorRsym (Not available) Depositor

< I/σ(I) > 1 2.17 (at 2.47Å) XtriageRefinement program CNS Depositor

R, Rfree0.204 , 0.2540.204 , 0.251

DepositorDCC

Rfree test set 5076 reflections (5.06%) wwPDB-VPWilson B-factor (Å2) 35.2 Xtriage

Anisotropy 0.278 XtriageBulk solvent ksol(e/Å3), Bsol(Å2) 0.34 , 43.8 EDS

L-test for twinning2 < |L| > = 0.48, < L2 > = 0.31 Xtriage

Estimated twinning fraction0.022 for l,k,-h0.019 for h,-k,-l0.019 for l,-k,h

Xtriage

Fo,Fc correlation 0.94 EDSTotal number of atoms 18870 wwPDB-VP

Average B, all atoms (Å2) 42.0 wwPDB-VP

Xtriage’s analysis on translational NCS is as follows: The largest off-origin peak in the Pattersonfunction is 3.89% of the height of the origin peak. No significant pseudotranslation is detected.

1Intensities estimated from amplitudes.2Theoretical values of < |L| >, < L2 > for acentric reflections are 0.5, 0.333 respectively for untwinned datasets,

and 0.375, 0.2 for perfectly twinned datasets.

https://www.wwpdb.org/validation/2017/XrayValidationReportHelp#data_stats


5 Model quality i○

5.1 Standard geometry i○

Bond lengths and bond angles in the following residue types are not validated in this section:CIT

The Z score for a bond length (or angle) is the number of standard deviations the observed valueis removed from the expected value. A bond length (or angle) with |Z| > 5 is considered anoutlier worth inspection. RMSZ is the root-mean-square of all Z scores of the bond lengths (orangles).

Mol Chain Bond lengths Bond anglesRMSZ #|Z| >5 RMSZ #|Z| >5

1 A 0.38 0/2345 0.62 0/31791 B 0.35 0/2345 0.62 0/31791 C 0.38 0/2345 0.63 0/31791 D 0.35 0/2345 0.60 0/31791 E 0.32 0/2345 0.57 0/31791 F 0.34 0/2345 0.61 0/31791 G 0.31 0/2345 0.57 0/31791 H 0.32 0/2345 0.59 0/3179All All 0.34 0/18760 0.60 0/25432

There are no bond length outliers.

There are no bond angle outliers.

There are no chirality outliers.

There are no planarity outliers.

5.2 Too-close contacts i○

In the following table, the Non-H and H(model) columns list the number of non-hydrogen atomsand hydrogen atoms in the chain respectively. The H(added) column lists the number of hydrogenatoms added and optimized by MolProbity. The Clashes column lists the number of clashes withinthe asymmetric unit, whereas Symm-Clashes lists symmetry related clashes.

Mol Chain Non-H H(model) H(added) Clashes Symm-Clashes1 A 2309 0 2393 67 01 B 2309 0 2393 76 01 C 2309 0 2393 59 01 D 2309 0 2393 83 01 E 2309 0 2393 125 0


https://www.wwpdb.org/validation/2017/XrayValidationReportHelp#model_quality

https://www.wwpdb.org/validation/2017/XrayValidationReportHelp#standard_geometry

https://www.wwpdb.org/validation/2017/XrayValidationReportHelp#close_contacts


Continued from previous page...Mol Chain Non-H H(model) H(added) Clashes Symm-Clashes1 F 2309 0 2393 65 01 G 2309 0 2393 102 01 H 2309 0 2393 103 02 C 13 0 5 0 03 A 79 0 0 1 03 B 48 0 0 0 03 C 114 0 0 2 03 D 45 0 0 8 03 E 17 0 0 3 03 F 46 0 0 0 03 G 18 0 0 0 03 H 18 0 0 0 0All All 18870 0 19149 659 0

The all-atom clashscore is defined as the number of clashes found per 1000 atoms (includinghydrogen atoms). The all-atom clashscore for this structure is 18.

All (659) close contacts within the same asymmetric unit are listed below, sorted by their clashmagnitude.

Atom-1 Atom-2 Interatomicdistance (Å)

Clashoverlap (Å)

1:H:125:LYS:HB3 1:H:126:PRO:HD2 1.40 1.011:C:165:ASN:HD21 1:C:224:THR:HG21 1.24 1.011:B:165:ASN:HD21 1:B:224:THR:HG21 1.31 0.951:B:221:ALA:O 1:B:224:THR:HG22 1.66 0.941:A:124:ARG:HA 1:A:128:MET:HG3 1.49 0.931:B:116:ILE:HD11 1:B:152:CYS:SG 2.12 0.901:C:101:LEU:H 1:C:105:GLN:NE2 1.70 0.89

1:B:293:ILE:HD11 1:H:262:ALA:HA 1.55 0.881:E:48:ALA:HB2 1:E:113:MET:HG3 1.56 0.87

1:H:165:ASN:HD21 1:H:224:THR:HG21 1.38 0.871:A:125:LYS:HB2 1:A:126:PRO:HD3 1.55 0.871:D:116:ILE:HD11 1:D:152:CYS:SG 2.15 0.861:E:60:LEU:HD12 1:E:276:VAL:HG23 1.56 0.861:E:201:VAL:HG21 1:E:214:VAL:HG21 1.59 0.841:G:125:LYS:HB2 1:G:126:PRO:HD2 1.62 0.811:E:116:ILE:HD11 1:E:152:CYS:SG 2.20 0.811:G:116:ILE:HD11 1:G:152:CYS:SG 2.22 0.801:C:185:ARG:HH22 1:C:317:ASN:HD22 1.27 0.801:D:221:ALA:H 1:D:224:THR:CG2 1.94 0.801:E:221:ALA:H 1:E:224:THR:HG22 1.47 0.791:G:199:THR:O 1:G:203:GLU:HG3 1.81 0.79



Continued from previous page...


Clashoverlap (Å)

1:B:129:THR:HG23 1:B:130:ARG:H 1.47 0.791:E:187:LEU:HA 1:E:298:VAL:HG12 1.63 0.791:E:125:LYS:HB3 1:E:126:PRO:HD2 1.66 0.781:H:221:ALA:O 1:H:224:THR:HG22 1.83 0.78

1:G:303:THR:HG22 1:G:305:LEU:H 1.49 0.771:A:333:ARG:HD3 1:C:245:TYR:CD2 2.19 0.771:F:116:ILE:HD11 1:F:152:CYS:SG 2.24 0.771:A:199:THR:O 1:A:203:GLU:HG3 1.85 0.77

1:D:304:GLU:HG2 1:D:305:LEU:HD12 1.66 0.771:D:221:ALA:H 1:D:224:THR:HG22 1.50 0.761:H:221:ALA:H 1:H:224:THR:CG2 1.97 0.76

1:D:215:PRO:HB3 1:D:311:LYS:HE2 1.67 0.761:E:199:THR:O 1:E:203:GLU:HG3 1.85 0.761:E:168:VAL:HB 1:E:169:PRO:HD3 1.66 0.761:F:247:THR:O 1:F:251:GLN:HG3 1.86 0.761:F:124:ARG:HE 1:F:265:GLY:H 1.34 0.761:B:247:THR:O 1:B:251:GLN:HG3 1.86 0.751:C:65:LYS:HG2 1:C:91:MET:HE3 1.69 0.751:E:221:ALA:O 1:E:224:THR:HG22 1.86 0.75

1:A:302:VAL:HG22 1:A:324:SER:HA 1.69 0.741:A:165:ASN:HD21 1:A:224:THR:HG21 1.51 0.741:D:165:ASN:HD21 1:D:224:THR:HG21 1.50 0.741:E:124:ARG:HA 1:E:128:MET:HE2 1.68 0.741:G:304:GLU:HG2 1:G:305:LEU:HD12 1.70 0.731:B:130:ARG:HE 1:B:132:ASP:HA 1.53 0.731:F:50:LEU:HD13 1:F:144:LEU:HD22 1.71 0.731:G:56:ILE:HD13 1:G:271:MET:HG2 1.69 0.721:A:130:ARG:C 1:A:132:ASP:H 1.93 0.721:D:221:ALA:O 1:D:224:THR:HG22 1.89 0.721:H:199:THR:O 1:H:203:GLU:HG3 1.89 0.72

1:A:302:VAL:HG12 1:A:303:THR:HG23 1.70 0.721:E:298:VAL:HG11 1:E:319:ILE:HD11 1.69 0.721:G:168:VAL:HB 1:G:169:PRO:HD3 1.70 0.721:H:336:LEU:HG 1:H:340:LYS:HE3 1.71 0.711:H:125:LYS:HB3 1:H:126:PRO:CD 2.19 0.711:E:221:ALA:H 1:E:224:THR:CG2 2.02 0.71

1:B:304:GLU:HG2 1:B:305:LEU:HD12 1.72 0.701:D:185:ARG:HH22 1:D:317:ASN:HD22 1.40 0.701:H:193:ASP:OD2 1:H:220:HIS:HD2 1.73 0.701:D:110:LEU:HD22 1:D:116:ILE:HD13 1.72 0.701:F:239:THR:OG1 1:F:242:GLU:HG3 1.92 0.70





Clashoverlap (Å)

1:D:133:LEU:HD13 1:D:137:ASN:HD22 1.56 0.701:F:315:GLY:HA3 1:F:320:GLU:HG2 1.73 0.701:E:102:GLY:HA3 1:E:104:GLN:HE22 1.57 0.691:E:124:ARG:HH12 1:E:258:VAL:HG21 1.58 0.691:H:125:LYS:HZ3 1:H:126:PRO:HD2 1.58 0.691:C:102:GLY:HA3 1:C:104:GLN:NE2 2.08 0.691:F:56:ILE:HD13 1:F:271:MET:HG2 1.75 0.681:H:217:VAL:HG12 1:H:310:SER:HA 1.73 0.681:D:133:LEU:HD13 1:D:137:ASN:ND2 2.08 0.681:B:130:ARG:C 1:B:132:ASP:H 1.96 0.68

1:H:239:THR:OG1 1:H:242:GLU:HG3 1.94 0.681:B:305:LEU:HD12 1:B:305:LEU:H 1.58 0.681:A:247:THR:O 1:A:251:GLN:HG3 1.94 0.671:E:58:GLN:HB2 1:E:59:PRO:HD3 1.75 0.671:H:125:LYS:HB3 1:H:125:LYS:HZ2 1.58 0.671:F:142:LYS:O 1:F:146:GLU:HG3 1.94 0.671:B:166:SER:O 1:B:169:PRO:HD2 1.95 0.671:G:81:ALA:HB3 1:G:82:PRO:HD3 1.75 0.671:B:221:ALA:H 1:B:224:THR:CG2 2.08 0.671:C:101:LEU:H 1:C:105:GLN:HE21 1.43 0.67

1:E:122:VAL:HG22 1:E:137:ASN:OD1 1.95 0.671:E:79:VAL:HA 1:E:101:LEU:HD11 1.77 0.671:H:300:SER:HB2 1:H:302:VAL:HG23 1.77 0.661:A:56:ILE:HD13 1:A:271:MET:HG2 1.77 0.661:H:116:ILE:HD11 1:H:152:CYS:SG 2.35 0.661:C:221:ALA:H 1:C:224:THR:HG22 1.58 0.66

1:H:47:VAL:HG22 1:H:115:LEU:HB3 1.78 0.661:H:156:ILE:HD13 1:H:185:ARG:HG2 1.76 0.661:G:142:LYS:O 1:G:146:GLU:HG3 1.94 0.661:A:46:LYS:HG2 1:A:72:VAL:HB 1.77 0.661:C:88:ILE:HG23 1:C:91:MET:CE 2.26 0.651:G:167:THR:HA 1:G:170:ILE:HD12 1.78 0.651:H:125:LYS:NZ 1:H:126:PRO:HD2 2.12 0.651:A:329:ASN:OD1 1:A:332:GLU:HG3 1.95 0.651:B:272:ALA:O 1:B:276:VAL:HG23 1.97 0.651:D:168:VAL:HB 1:D:169:PRO:HD3 1.77 0.651:D:125:LYS:HB3 1:D:126:PRO:CD 2.26 0.651:D:266:SER:HB2 3:D:390:HOH:O 1.96 0.651:E:333:ARG:HD3 1:G:245:TYR:CD2 2.32 0.651:G:46:LYS:HB3 1:G:113:MET:HE1 1.77 0.651:A:124:ARG:CA 1:A:128:MET:HG3 2.24 0.65





Clashoverlap (Å)

1:G:60:LEU:HD21 1:G:117:ILE:HG21 1.79 0.651:F:139:GLY:O 1:F:143:THR:HG23 1.97 0.641:B:142:LYS:O 1:B:146:GLU:HG3 1.97 0.641:A:128:MET:O 1:A:129:THR:HG22 1.98 0.641:H:63:LEU:CB 1:H:276:VAL:HG21 2.28 0.641:C:272:ALA:O 1:C:276:VAL:HG23 1.97 0.641:A:219:GLY:CA 1:A:224:THR:HG23 2.28 0.631:D:247:THR:O 1:D:251:GLN:HG3 1.98 0.63

1:E:165:ASN:HD21 1:E:224:THR:HG21 1.63 0.631:B:305:LEU:N 1:B:305:LEU:HD12 2.14 0.63

1:D:336:LEU:HD11 1:D:340:LYS:HE3 1.81 0.631:H:125:LYS:HB3 1:H:125:LYS:NZ 2.14 0.631:B:56:ILE:HD13 1:B:271:MET:HG2 1.79 0.631:E:247:THR:O 1:E:251:GLN:HG3 1.99 0.63

1:A:219:GLY:HA3 1:A:224:THR:HG23 1.81 0.631:B:193:ASP:OD2 1:B:220:HIS:HD2 1.82 0.631:E:196:ARG:HB3 1:E:200:PHE:CE2 2.34 0.631:E:64:MET:HE2 1:E:117:ILE:HD11 1.80 0.631:E:222:GLY:O 1:E:251:GLN:HB3 1.99 0.621:G:170:ILE:O 1:G:174:VAL:HG23 1.99 0.62

1:B:273:TYR:CZ 1:B:277:LYS:HD2 2.33 0.621:E:56:ILE:HD13 1:E:271:MET:HG2 1.81 0.621:F:199:THR:O 1:F:203:GLU:HG3 1.98 0.62

1:D:268:THR:HG22 1:D:269:LEU:N 2.14 0.621:A:334:ILE:HA 1:C:241:GLU:HG3 1.80 0.621:E:197:ALA:O 1:E:201:VAL:HG23 2.00 0.621:H:130:ARG:C 1:H:132:ASP:H 2.03 0.62

1:D:133:LEU:HD12 1:D:134:PHE:N 2.15 0.621:H:166:SER:C 1:H:169:PRO:HD2 2.20 0.62

1:C:102:GLY:HA3 1:C:104:GLN:HE22 1.64 0.611:D:60:LEU:HD21 1:D:117:ILE:HG21 1.82 0.611:E:123:PRO:CG 1:E:125:LYS:HE3 2.30 0.611:E:129:THR:O 1:E:130:ARG:HB2 2.01 0.61

1:A:193:ASP:OD2 1:A:220:HIS:HD2 1.84 0.611:E:166:SER:O 1:E:170:ILE:HG13 2.00 0.61

1:G:154:ARG:HH21 1:G:185:ARG:HH21 1.48 0.611:D:56:ILE:HD13 1:D:271:MET:HG2 1.82 0.601:G:125:LYS:C 1:G:125:LYS:HD2 2.22 0.60

1:A:60:LEU:HD12 1:A:60:LEU:O 2.00 0.601:E:351:VAL:O 1:E:355:ARG:HG3 2.01 0.601:C:296:ALA:O 1:C:309:ALA:HA 2.01 0.60





Clashoverlap (Å)

1:E:63:LEU:CB 1:E:276:VAL:HG21 2.31 0.601:D:228:LEU:HD22 1:D:328:LEU:HD22 1.83 0.601:C:268:THR:HG21 3:D:388:HOH:O 2.01 0.60

1:E:142:LYS:O 1:E:146:GLU:HG3 2.02 0.601:E:60:LEU:CD1 1:E:276:VAL:HG23 2.30 0.601:H:170:ILE:O 1:H:174:VAL:HG23 2.02 0.60

1:H:63:LEU:HB2 1:H:276:VAL:HG21 1.82 0.601:E:219:GLY:C 1:E:224:THR:HG23 2.23 0.59

1:G:129:THR:HG22 1:G:130:ARG:N 2.17 0.591:G:154:ARG:HH21 1:G:185:ARG:NH2 2.00 0.591:H:144:LEU:O 1:H:148:ILE:HG13 2.02 0.59

1:B:315:GLY:HA3 1:B:320:GLU:HG3 1.83 0.591:E:63:LEU:HB2 1:E:276:VAL:HG21 1.84 0.591:E:239:THR:O 1:E:243:ILE:HG13 2.03 0.59

1:G:218:GLY:HA2 1:G:308:PHE:CZ 2.38 0.591:A:48:ALA:HB2 1:A:113:MET:HG3 1.84 0.591:C:55:GLY:O 1:C:268:THR:HG23 2.03 0.59

1:F:100:PHE:CG 1:F:109:ALA:HB2 2.38 0.591:F:133:LEU:C 1:F:133:LEU:HD12 2.23 0.591:H:247:THR:O 1:H:251:GLN:HG3 2.03 0.591:F:129:THR:O 1:F:131:ASP:N 2.36 0.59

1:F:124:ARG:HH22 1:F:258:VAL:HG22 1.67 0.591:G:173:GLU:OE1 1:G:355:ARG:HD2 2.02 0.591:B:124:ARG:HH12 1:B:126:PRO:HA 1.68 0.581:A:69:LEU:HD21 1:A:287:ARG:NH1 2.18 0.581:H:326:GLY:O 1:H:328:LEU:HD13 2.04 0.581:B:48:ALA:HB2 1:B:113:MET:HG3 1.86 0.581:D:125:LYS:O 1:D:127:GLY:N 2.35 0.58

1:H:163:PRO:HG2 1:H:166:SER:HB2 1.86 0.581:A:221:ALA:H 1:A:224:THR:CG2 2.15 0.581:D:127:GLY:C 1:D:129:THR:H 2.06 0.581:G:166:SER:O 1:G:169:PRO:HD2 2.03 0.58

1:G:202:ALA:HB1 1:G:207:LEU:O 2.04 0.581:H:60:LEU:HD21 1:H:117:ILE:HG21 1.85 0.581:F:124:ARG:NH2 1:F:258:VAL:HG22 2.18 0.581:G:195:VAL:HG13 1:H:92:ASP:H 1.69 0.58

1:E:347:ILE:O 1:E:351:VAL:HG23 2.04 0.581:D:219:GLY:C 1:D:224:THR:HG23 2.24 0.571:F:127:GLY:C 1:F:129:THR:H 2.06 0.571:H:221:ALA:H 1:H:224:THR:HG22 1.68 0.571:A:130:ARG:O 1:A:132:ASP:N 2.37 0.57





Clashoverlap (Å)

1:G:329:ASN:OD1 1:G:332:GLU:HG3 2.04 0.571:H:191:MET:HE2 1:H:191:MET:HA 1.85 0.571:D:229:LEU:O 1:D:232:VAL:HG12 2.04 0.57

1:E:110:LEU:HD22 1:E:116:ILE:HD13 1.87 0.571:G:166:SER:C 1:G:169:PRO:HD2 2.25 0.57

1:E:123:PRO:HG2 1:E:125:LYS:HE3 1.84 0.571:H:107:GLU:HG3 1:H:151:CYS:SG 2.45 0.571:B:133:LEU:HD23 1:B:134:PHE:H 1.69 0.571:D:315:GLY:HA3 1:D:320:GLU:HG2 1.87 0.571:D:156:ILE:HD13 1:D:185:ARG:HG2 1.86 0.571:E:329:ASN:O 1:E:333:ARG:HG3 2.04 0.571:G:172:ALA:O 1:G:176:LYS:HG3 2.05 0.571:C:219:GLY:CA 1:C:224:THR:HG23 2.35 0.561:D:125:LYS:HB3 1:D:126:PRO:HD2 1.86 0.561:E:202:ALA:HB1 1:E:207:LEU:O 2.06 0.561:G:129:THR:O 1:G:130:ARG:HB2 2.06 0.56

1:H:165:ASN:ND2 1:H:224:THR:HG21 2.17 0.561:C:88:ILE:HA 1:C:91:MET:HE2 1.86 0.56

1:F:187:LEU:HD12 1:F:187:LEU:N 2.21 0.561:A:166:SER:C 1:A:169:PRO:HD2 2.27 0.56

1:E:217:VAL:HG23 1:E:226:LEU:HB3 1.88 0.561:F:124:ARG:HE 1:F:265:GLY:N 2.02 0.561:G:47:VAL:HG22 1:G:115:LEU:HB3 1.87 0.561:H:125:LYS:O 1:H:127:GLY:N 2.35 0.56

1:A:302:VAL:CG2 1:A:324:SER:HA 2.36 0.561:E:124:ARG:HA 1:E:128:MET:CE 2.34 0.561:F:215:PRO:HG2 1:F:228:LEU:HB2 1.88 0.551:E:69:LEU:HD21 1:E:287:ARG:NH1 2.22 0.551:F:215:PRO:HB3 1:F:311:LYS:HE3 1.87 0.551:G:223:VAL:HA 1:G:251:GLN:NE2 2.21 0.551:B:215:PRO:HG2 1:B:228:LEU:HB2 1.89 0.551:D:142:LYS:O 1:D:146:GLU:HG3 2.06 0.551:H:347:ILE:O 1:H:351:VAL:HG23 2.06 0.551:A:166:SER:O 1:A:170:ILE:HG13 2.06 0.55

1:E:130:ARG:HD3 1:E:133:LEU:HD13 1.88 0.551:H:337:GLU:O 1:H:341:LYS:HG3 2.07 0.551:C:65:LYS:HG2 1:C:91:MET:CE 2.36 0.551:A:170:ILE:O 1:A:174:VAL:HG23 2.07 0.55

1:C:302:VAL:HG21 1:C:323:TYR:O 2.07 0.551:E:50:LEU:O 1:E:119:PRO:HD2 2.07 0.55

1:F:125:LYS:HB2 1:F:128:MET:CB 2.37 0.55Continued on next page...




Clashoverlap (Å)

1:A:70:VAL:O 1:A:95:ALA:HB2 2.07 0.541:B:215:PRO:HB3 1:B:311:LYS:HE2 1.89 0.541:H:63:LEU:CD1 1:H:276:VAL:HG21 2.37 0.541:B:63:LEU:CB 1:B:276:VAL:HG21 2.37 0.54

1:E:234:PRO:HB3 1:H:105:GLN:HG2 1.89 0.541:G:124:ARG:HD3 1:G:136:ILE:CD1 2.37 0.541:B:156:ILE:HD11 1:B:286:LEU:HD21 1.89 0.541:D:65:LYS:HD2 1:D:95:ALA:HB3 1.88 0.541:C:63:LEU:HB2 1:C:276:VAL:HG21 1.88 0.541:E:191:MET:O 1:E:195:VAL:HG23 2.07 0.54

1:E:284:ARG:HD2 3:E:375:HOH:O 2.07 0.541:B:166:SER:C 1:B:169:PRO:HD2 2.28 0.54

1:B:169:PRO:HG3 1:B:307:PHE:CD2 2.41 0.541:B:221:ALA:H 1:B:224:THR:HG22 1.73 0.54

1:C:185:ARG:NH2 1:C:317:ASN:HD22 2.03 0.541:F:125:LYS:HB2 1:F:128:MET:HB2 1.90 0.541:H:122:VAL:HG22 1:H:137:ASN:OD1 2.08 0.541:D:272:ALA:O 1:D:276:VAL:HG23 2.08 0.541:G:46:LYS:HG2 1:G:72:VAL:HB 1.89 0.541:B:63:LEU:HB2 1:B:276:VAL:HG21 1.90 0.541:D:305:LEU:N 1:D:305:LEU:HD12 2.23 0.54

1:F:124:ARG:HH21 1:F:265:GLY:C 2.10 0.541:A:130:ARG:C 1:A:132:ASP:N 2.61 0.541:A:221:ALA:H 1:A:224:THR:HG22 1.73 0.54

1:B:129:THR:HG23 1:B:130:ARG:N 2.21 0.541:D:130:ARG:HE 1:D:130:ARG:HA 1.72 0.541:C:302:VAL:HG12 1:C:303:THR:HG23 1.90 0.541:G:104:GLN:HG2 1:G:105:GLN:N 2.22 0.541:D:100:PHE:HA 1:D:105:GLN:NE2 2.23 0.531:E:100:PHE:CG 1:E:109:ALA:HB2 2.43 0.531:A:302:VAL:HG13 1:A:325:LEU:HG 1.90 0.531:D:63:LEU:CB 1:D:276:VAL:HG21 2.39 0.531:A:168:VAL:HB 1:A:169:PRO:HD3 1.91 0.531:E:221:ALA:N 1:E:224:THR:CG2 2.72 0.53

1:E:124:ARG:HH12 1:E:258:VAL:CG2 2.22 0.531:E:270:SER:HB3 1:F:87:ASP:O 2.09 0.531:G:48:ALA:HB2 1:G:113:MET:HG2 1.90 0.531:H:125:LYS:CB 1:H:126:PRO:HD2 2.27 0.531:F:85:THR:HG21 1:F:99:GLY:N 2.23 0.531:F:71:SER:O 1:F:95:ALA:HA 2.08 0.53

1:C:168:VAL:HB 1:C:169:PRO:HD3 1.90 0.53Continued on next page...




Clashoverlap (Å)

1:D:50:LEU:O 1:D:119:PRO:HD2 2.09 0.531:E:133:LEU:C 1:E:133:LEU:HD23 2.29 0.531:H:156:ILE:CD1 1:H:185:ARG:HG2 2.39 0.53

1:E:313:ARG:HH21 1:E:320:GLU:CG 2.21 0.531:A:167:THR:HA 1:A:170:ILE:HD12 1.90 0.531:E:137:ASN:O 1:E:141:VAL:HG23 2.09 0.53

1:E:156:ILE:HD13 1:E:185:ARG:HG2 1.91 0.531:E:338:LYS:HA 1:E:341:LYS:HD2 1.91 0.531:G:46:LYS:C 1:G:113:MET:HE3 2.28 0.531:H:71:SER:O 1:H:95:ALA:HA 2.09 0.53

1:H:308:PHE:HE2 1:H:325:LEU:HD21 1.73 0.521:D:296:ALA:O 1:D:309:ALA:HA 2.09 0.52

1:E:327:PRO:HB3 1:G:249:ARG:CZ 2.39 0.521:H:70:VAL:O 1:H:95:ALA:HB2 2.08 0.52

1:G:170:ILE:HG23 1:G:354:ILE:HD11 1.91 0.521:B:234:PRO:HB3 1:G:105:GLN:HG2 1.91 0.521:G:304:GLU:HG2 1:G:305:LEU:N 2.24 0.521:A:311:LYS:HB2 1:A:323:TYR:HB2 1.92 0.521:D:137:ASN:O 1:D:141:VAL:HG23 2.10 0.52

1:E:60:LEU:HD12 1:E:276:VAL:CG2 2.33 0.521:D:317:ASN:HA 3:D:369:HOH:O 2.10 0.521:G:191:MET:O 1:G:195:VAL:HG23 2.10 0.521:F:304:GLU:HG2 1:F:305:LEU:HD13 1.92 0.511:A:294:GLU:O 1:A:312:VAL:HG22 2.11 0.511:B:229:LEU:O 1:B:232:VAL:HG23 2.10 0.511:D:219:GLY:CA 1:D:224:THR:HG23 2.41 0.51

1:G:205:LEU:HD21 1:G:238:PHE:CE1 2.46 0.511:B:229:LEU:HA 1:B:232:VAL:HG23 1.92 0.511:B:44:GLY:HA3 1:B:71:SER:HB3 1.91 0.511:D:218:GLY:HA2 1:D:308:PHE:CZ 2.46 0.511:E:134:PHE:CD2 1:E:349:LYS:HE2 2.45 0.511:F:124:ARG:HG2 1:F:124:ARG:HH11 1.76 0.511:H:221:ALA:H 1:H:224:THR:HG21 1.74 0.511:E:131:ASP:C 1:E:133:LEU:H 2.13 0.511:F:145:CYS:HA 1:F:148:ILE:HD12 1.93 0.51

1:G:201:VAL:HG21 1:G:214:VAL:HG21 1.93 0.511:G:273:TYR:CZ 1:G:277:LYS:HD2 2.45 0.511:H:48:ALA:HB2 1:H:113:MET:HG3 1.92 0.511:B:320:GLU:O 1:B:321:GLU:HB2 2.11 0.511:F:63:LEU:HB2 1:F:276:VAL:HG21 1.93 0.511:G:46:LYS:HB3 1:G:113:MET:CE 2.40 0.51





Clashoverlap (Å)

1:H:258:VAL:HG13 1:H:263:GLY:HA2 1.91 0.511:B:187:LEU:HG 1:B:319:ILE:HD11 1.91 0.511:B:217:VAL:HG11 1:B:325:LEU:HD22 1.93 0.511:A:243:ILE:HD13 3:A:434:HOH:O 2.11 0.501:B:130:ARG:C 1:B:132:ASP:N 2.63 0.501:B:262:ALA:O 1:B:264:ALA:N 2.39 0.50

1:B:50:LEU:HD12 1:B:118:VAL:HG22 1.91 0.501:D:63:LEU:HB2 1:D:276:VAL:HG21 1.92 0.501:E:273:TYR:CD2 1:F:91:MET:HG2 2.46 0.501:D:239:THR:OG1 1:D:242:GLU:HG3 2.11 0.501:C:239:THR:OG1 1:C:242:GLU:HG3 2.10 0.501:E:124:ARG:O 1:E:125:LYS:HB2 2.12 0.50

1:E:198:ASN:OD1 1:E:213:ASP:HA 2.11 0.501:C:134:PHE:CG 1:C:349:LYS:HE2 2.47 0.501:F:46:LYS:HD2 1:F:112:GLY:O 2.10 0.50

1:H:214:VAL:HG22 1:H:232:VAL:HG22 1.93 0.501:A:239:THR:OG1 1:A:242:GLU:HG3 2.11 0.501:B:156:ILE:CD1 1:B:286:LEU:HD21 2.42 0.501:E:304:GLU:H 1:E:304:GLU:CD 2.15 0.501:G:240:GLN:HA 1:G:243:ILE:HD12 1.92 0.501:G:337:GLU:O 1:G:341:LYS:HG3 2.11 0.50

1:E:329:ASN:OD1 1:E:332:GLU:HG3 2.12 0.501:F:272:ALA:O 1:F:276:VAL:HG23 2.12 0.491:E:187:LEU:N 1:E:187:LEU:HD12 2.27 0.491:F:296:ALA:O 1:F:309:ALA:HA 2.12 0.491:A:125:LYS:CB 1:A:126:PRO:HD3 2.34 0.491:B:299:SER:HA 1:B:307:PHE:CD1 2.48 0.491:B:336:LEU:HG 1:B:340:LYS:HE3 1.94 0.491:E:125:LYS:HB3 1:E:126:PRO:CD 2.40 0.491:G:303:THR:CG2 1:G:305:LEU:HD13 2.42 0.491:B:193:ASP:OD2 1:B:220:HIS:CD2 2.65 0.491:E:204:VAL:HG21 1:E:246:LEU:HD21 1.95 0.491:G:338:LYS:HA 1:G:341:LYS:HD2 1.94 0.491:A:81:ALA:HB3 1:A:82:PRO:HD3 1.94 0.491:E:221:ALA:N 1:E:224:THR:HG22 2.21 0.491:E:337:GLU:O 1:E:341:LYS:HG3 2.13 0.49

1:G:122:VAL:HG21 1:G:136:ILE:HG21 1.94 0.491:B:347:ILE:O 1:B:351:VAL:HG23 2.12 0.49

1:C:130:ARG:NH2 3:C:1314:HOH:O 2.45 0.491:G:100:PHE:CG 1:G:109:ALA:HB2 2.48 0.491:H:125:LYS:C 1:H:127:GLY:H 2.16 0.49





Clashoverlap (Å)

1:C:101:LEU:N 1:C:105:GLN:HE21 2.09 0.491:C:229:LEU:O 1:C:232:VAL:HG12 2.13 0.49

1:H:351:VAL:HG12 1:H:351:VAL:O 2.12 0.491:A:166:SER:O 1:A:169:PRO:HD2 2.12 0.491:E:164:VAL:HA 1:E:167:THR:OG1 2.13 0.491:A:125:LYS:N 1:A:128:MET:HG3 2.28 0.49

1:E:218:GLY:HA2 1:E:308:PHE:CZ 2.48 0.491:G:154:ARG:NH2 1:G:185:ARG:NH2 2.61 0.491:H:258:VAL:CG1 1:H:263:GLY:HA2 2.42 0.481:E:47:VAL:HG11 1:E:64:MET:HE3 1.94 0.481:E:166:SER:C 1:E:169:PRO:HD2 2.34 0.481:E:81:ALA:HB3 1:E:82:PRO:HD3 1.95 0.481:F:170:ILE:HG23 1:F:354:ILE:CG1 2.43 0.481:F:144:LEU:O 1:F:148:ILE:HG13 2.14 0.48

1:H:308:PHE:CE2 1:H:325:LEU:HD21 2.48 0.481:H:296:ALA:O 1:H:309:ALA:HA 2.13 0.48

1:B:124:ARG:HG3 1:B:124:ARG:HH11 1.78 0.481:D:156:ILE:CD1 1:D:185:ARG:HG2 2.44 0.481:H:85:THR:HG23 1:H:97:VAL:HG22 1.94 0.481:B:293:ILE:HA 1:B:312:VAL:O 2.13 0.481:C:48:ALA:HB2 1:C:113:MET:HG3 1.94 0.481:E:67:ASN:HB3 1:E:70:VAL:HG23 1.96 0.481:E:261:LYS:HG2 1:F:83:GLY:HA3 1.94 0.481:B:81:ALA:HB3 1:B:82:PRO:HD3 1.96 0.481:C:351:VAL:O 1:C:355:ARG:HG3 2.12 0.481:C:73:LEU:O 1:C:97:VAL:HA 2.14 0.48

1:D:134:PHE:CD2 1:D:349:LYS:HE2 2.49 0.481:D:166:SER:C 1:D:169:PRO:HD2 2.33 0.481:E:53:ALA:HA 1:E:84:VAL:HG21 1.96 0.48

1:H:337:GLU:HG3 1:H:341:LYS:HE3 1.96 0.481:A:129:THR:C 1:A:131:ASP:H 2.16 0.48

1:A:228:LEU:HD22 1:A:328:LEU:HD22 1.96 0.481:D:110:LEU:HD22 1:D:116:ILE:CD1 2.43 0.481:B:116:ILE:CD1 1:B:152:CYS:SG 2.96 0.471:C:182:ASP:OD1 1:C:184:LYS:HG2 2.14 0.471:D:174:VAL:HG13 3:D:384:HOH:O 2.14 0.471:H:168:VAL:HB 1:H:169:PRO:HD3 1.94 0.471:A:63:LEU:HB2 1:A:276:VAL:HG21 1.96 0.471:D:116:ILE:CD1 1:D:152:CYS:SG 2.97 0.471:A:351:VAL:O 1:A:355:ARG:HG3 2.14 0.471:B:143:THR:HA 1:B:146:GLU:OE1 2.13 0.47





Clashoverlap (Å)

1:E:63:LEU:HB3 1:E:276:VAL:HG21 1.97 0.471:G:165:ASN:HD21 1:G:221:ALA:H 1.61 0.471:G:286:LEU:HA 1:G:316:ARG:HA 1.96 0.471:G:63:LEU:HB2 1:G:276:VAL:HG21 1.95 0.471:D:48:ALA:HB2 1:D:113:MET:HG3 1.95 0.471:H:50:LEU:O 1:H:119:PRO:HD2 2.13 0.471:B:219:GLY:C 1:B:224:THR:HG23 2.35 0.471:C:184:LYS:NZ 1:C:185:ARG:NH1 2.62 0.471:D:104:GLN:OE1 1:D:104:GLN:N 2.38 0.471:G:165:ASN:HD21 1:G:221:ALA:N 2.13 0.471:H:46:LYS:HG2 1:H:72:VAL:HB 1.96 0.471:E:293:ILE:HG21 1:E:311:LYS:HE2 1.96 0.471:E:46:LYS:HB3 1:E:113:MET:SD 2.55 0.47

1:H:185:ARG:HG3 1:H:185:ARG:HH11 1.79 0.471:F:128:MET:O 1:F:128:MET:HG3 2.15 0.47

1:B:327:PRO:HB3 1:H:249:ARG:CZ 2.45 0.471:H:56:ILE:HD13 1:H:271:MET:HG2 1.97 0.471:E:204:VAL:CG2 1:E:246:LEU:HD21 2.44 0.471:C:221:ALA:O 1:C:224:THR:HB 2.15 0.47

1:B:130:ARG:HG2 1:B:132:ASP:H 1.79 0.471:E:320:GLU:HA 1:E:320:GLU:OE1 2.15 0.471:B:168:VAL:HB 1:B:169:PRO:HD3 1.96 0.461:E:235:PRO:HG2 1:H:100:PHE:CE2 2.50 0.461:E:60:LEU:HD13 1:E:275:ALA:HB3 1.97 0.461:F:336:LEU:HD12 1:F:336:LEU:O 2.16 0.461:G:56:ILE:CD1 1:G:271:MET:HG2 2.41 0.461:C:336:LEU:HG 1:C:340:LYS:HE3 1.97 0.461:E:104:GLN:H 1:E:104:GLN:CD 2.19 0.461:H:79:VAL:HA 1:H:101:LEU:HD11 1.96 0.461:C:300:SER:HB2 1:C:322:VAL:HG11 1.97 0.461:C:81:ALA:HB3 1:C:82:PRO:HD3 1.97 0.461:F:257:VAL:O 1:F:261:LYS:HG3 2.15 0.46

1:G:298:VAL:HG11 1:G:319:ILE:HD11 1.96 0.461:A:125:LYS:H 1:A:128:MET:HG3 1.81 0.46

1:H:232:VAL:CG1 1:H:233:LYS:N 2.78 0.461:H:217:VAL:HB 1:H:309:ALA:O 2.15 0.461:D:187:LEU:HG 1:D:319:ILE:HD11 1.96 0.461:A:272:ALA:O 1:A:276:VAL:HG23 2.15 0.461:A:296:ALA:O 1:A:309:ALA:HA 2.16 0.46

1:B:130:ARG:HG2 1:B:130:ARG:O 2.16 0.461:G:50:LEU:O 1:G:119:PRO:HD2 2.16 0.46





Clashoverlap (Å)

1:H:129:THR:O 1:H:130:ARG:C 2.54 0.461:H:78:VAL:HG23 1:H:79:VAL:HG13 1.98 0.461:C:104:GLN:H 1:C:104:GLN:CD 2.18 0.461:C:88:ILE:HD13 1:C:91:MET:HE2 1.98 0.461:E:144:LEU:O 1:E:148:ILE:HG13 2.16 0.461:F:168:VAL:HB 1:F:169:PRO:HD3 1.97 0.461:H:215:PRO:HG2 1:H:228:LEU:HB2 1.98 0.461:B:56:ILE:CD1 1:B:271:MET:HG2 2.46 0.461:B:280:ASP:OD2 1:B:284:ARG:NH1 2.49 0.461:E:122:VAL:HG11 1:E:136:ILE:HG21 1.97 0.461:E:244:SER:HA 1:E:331:TYR:OH 2.16 0.461:G:47:VAL:N 1:G:113:MET:HE3 2.31 0.461:H:130:ARG:C 1:H:132:ASP:N 2.69 0.461:H:55:GLY:O 1:H:268:THR:HG23 2.15 0.46

1:B:133:LEU:HD23 1:B:134:PHE:N 2.31 0.451:D:220:HIS:HD2 3:D:395:HOH:O 1.98 0.451:E:47:VAL:O 1:E:73:LEU:HA 2.16 0.45

1:F:170:ILE:HG23 1:F:354:ILE:HG12 1.97 0.451:F:56:ILE:O 1:F:59:PRO:HD2 2.17 0.45

1:G:104:GLN:HG2 1:G:105:GLN:HG3 1.97 0.451:C:255:THR:HG22 1:C:259:GLU:OE2 2.16 0.451:F:217:VAL:HG12 1:F:310:SER:HA 1.97 0.451:G:163:PRO:O 1:G:167:THR:HG23 2.16 0.451:G:200:PHE:HA 1:G:203:GLU:OE1 2.16 0.451:H:147:GLY:HA2 1:H:150:LYS:HB3 1.99 0.451:H:204:VAL:HG21 1:H:246:LEU:HD21 1.98 0.451:E:133:LEU:O 1:E:135:LYS:N 2.49 0.45

1:A:214:VAL:HG22 1:A:232:VAL:HG23 1.99 0.451:D:305:LEU:H 1:D:305:LEU:HD12 1.82 0.45

1:H:153:PRO:HB2 1:H:180:THR:HB 1.99 0.451:G:270:SER:HB3 1:H:87:ASP:O 2.17 0.451:A:60:LEU:HD12 1:A:60:LEU:C 2.36 0.451:B:305:LEU:CD1 1:B:305:LEU:H 2.28 0.451:E:132:ASP:OD1 1:E:132:ASP:N 2.47 0.451:E:313:ARG:HH21 1:E:320:GLU:HG3 1.82 0.451:G:125:LYS:HB2 1:G:126:PRO:CD 2.42 0.451:G:187:LEU:HD22 1:G:278:PHE:HZ 1.80 0.451:D:164:VAL:HA 1:D:167:THR:OG1 2.16 0.451:E:160:ILE:O 1:E:160:ILE:HG22 2.17 0.451:E:172:ALA:O 1:E:176:LYS:HG3 2.17 0.45

1:E:333:ARG:NH2 1:G:204:VAL:HG13 2.32 0.45Continued on next page...




Clashoverlap (Å)

1:H:137:ASN:O 1:H:141:VAL:HG23 2.16 0.451:G:195:VAL:HG12 1:H:90:HIS:O 2.16 0.451:A:221:ALA:O 1:A:224:THR:HB 2.17 0.45

1:D:351:VAL:HG12 1:D:355:ARG:HG3 1.99 0.451:E:221:ALA:O 1:E:224:THR:CG2 2.61 0.451:E:46:LYS:HG2 1:E:72:VAL:CG2 2.46 0.451:G:241:GLU:OE1 1:G:242:GLU:HG3 2.17 0.451:H:166:SER:O 1:H:169:PRO:HD2 2.16 0.45

1:D:204:VAL:CG2 1:D:246:LEU:HD21 2.47 0.451:G:125:LYS:NZ 1:G:127:GLY:HA3 2.32 0.44

1:G:129:THR:CG2 1:G:130:ARG:N 2.80 0.441:H:132:ASP:C 1:H:134:PHE:H 2.19 0.441:H:81:ALA:HB3 1:H:82:PRO:HD3 2.00 0.441:H:85:THR:OG1 1:H:99:GLY:HA3 2.17 0.441:D:127:GLY:C 1:D:129:THR:N 2.71 0.44

1:F:190:THR:HG22 1:F:220:HIS:HB2 1.97 0.441:G:60:LEU:HD21 1:G:117:ILE:CG2 2.44 0.441:G:134:PHE:O 1:G:138:ALA:HB2 2.17 0.44

1:C:284:ARG:HD2 3:C:1380:HOH:O 2.18 0.441:F:137:ASN:O 1:F:141:VAL:HG23 2.17 0.44

1:G:173:GLU:HB3 1:G:354:ILE:HG21 2.00 0.441:B:296:ALA:O 1:B:309:ALA:HA 2.18 0.441:C:199:THR:O 1:C:203:GLU:HG3 2.17 0.44

1:D:164:VAL:HG13 1:D:168:VAL:HG23 2.00 0.441:E:56:ILE:HG12 1:E:268:THR:HA 1.98 0.441:E:233:LYS:HA 1:E:234:PRO:C 2.38 0.44

1:E:226:LEU:HD22 1:E:336:LEU:HA 2.00 0.441:F:329:ASN:O 1:F:333:ARG:HG2 2.17 0.44

1:G:149:ALA:HB2 1:G:175:PHE:CD1 2.52 0.441:G:63:LEU:CB 1:G:276:VAL:HG21 2.47 0.44

1:G:98:ARG:HH11 1:G:98:ARG:HG2 1.83 0.441:D:221:ALA:N 1:D:224:THR:HG22 2.26 0.44

1:E:243:ILE:HG22 1:E:331:TYR:CE2 2.53 0.441:A:191:MET:HE2 1:A:194:VAL:HB 2.00 0.441:A:56:ILE:HG12 1:A:268:THR:HA 2.00 0.441:B:119:PRO:HA 1:B:160:ILE:HB 2.00 0.441:E:67:ASN:HB3 1:E:70:VAL:CG2 2.48 0.431:G:262:ALA:C 1:G:264:ALA:H 2.21 0.43

1:H:218:GLY:HA2 1:H:308:PHE:CZ 2.53 0.431:C:187:LEU:HD12 1:C:187:LEU:N 2.33 0.431:C:258:VAL:HG22 1:C:266:SER:HB3 2.00 0.43





Clashoverlap (Å)

1:D:100:PHE:HA 1:D:105:GLN:HE21 1.83 0.431:G:300:SER:HB2 1:G:302:VAL:HG23 1.99 0.431:C:300:SER:CB 1:C:322:VAL:HG11 2.48 0.43

1:E:228:LEU:HD22 1:E:328:LEU:HD22 2.00 0.431:G:143:THR:HA 1:G:146:GLU:OE1 2.18 0.431:C:337:GLU:OE2 1:C:341:LYS:HE3 2.19 0.431:F:191:MET:CE 1:F:191:MET:HA 2.48 0.431:G:198:ASN:OD1 1:G:214:VAL:N 2.49 0.431:G:197:ALA:O 1:G:201:VAL:HG23 2.19 0.431:C:50:LEU:O 1:C:119:PRO:HD2 2.19 0.43

1:C:134:PHE:CD2 1:C:349:LYS:HE2 2.54 0.431:F:119:PRO:HA 1:F:160:ILE:HB 2.01 0.431:F:186:LEU:C 1:F:187:LEU:HD12 2.39 0.431:F:76:TYR:CD1 1:F:77:ASP:N 2.86 0.431:H:187:LEU:N 1:H:187:LEU:HD12 2.33 0.43

1:B:327:PRO:HB3 1:H:249:ARG:NH1 2.33 0.431:H:50:LEU:HD13 1:H:144:LEU:HD22 2.01 0.431:B:110:LEU:O 1:B:113:MET:HG2 2.19 0.43

1:C:115:LEU:HD12 1:C:156:ILE:O 2.18 0.431:E:293:ILE:CG2 1:E:311:LYS:HE2 2.49 0.431:F:63:LEU:CB 1:F:276:VAL:HG21 2.48 0.43

1:G:138:ALA:HB1 1:G:353:PHE:CE2 2.54 0.431:G:239:THR:C 1:G:241:GLU:N 2.71 0.431:H:230:SER:HB3 1:H:329:ASN:ND2 2.34 0.431:A:295:CYS:HA 1:A:310:SER:O 2.18 0.431:A:333:ARG:HB3 1:C:241:GLU:OE2 2.18 0.431:E:228:LEU:HA 1:E:332:GLU:OE2 2.19 0.431:F:107:GLU:HG3 1:F:151:CYS:SG 2.58 0.431:G:48:ALA:CB 1:G:113:MET:HG2 2.48 0.431:E:46:LYS:HB3 1:E:113:MET:CE 2.49 0.431:F:124:ARG:HG2 1:F:124:ARG:NH1 2.33 0.431:G:115:LEU:HD12 1:G:156:ILE:O 2.18 0.431:G:76:TYR:CG 1:G:77:ASP:N 2.86 0.431:A:128:MET:C 1:A:130:ARG:H 2.20 0.431:C:295:CYS:HA 1:C:310:SER:O 2.19 0.431:E:65:LYS:HG2 1:E:88:ILE:HG23 2.01 0.43

1:H:217:VAL:HG21 1:H:325:LEU:HD22 1.99 0.431:D:130:ARG:NE 1:D:130:ARG:HA 2.32 0.431:D:67:ASN:HB3 1:D:70:VAL:HG23 2.01 0.431:E:46:LYS:HG2 1:E:72:VAL:HB 1.99 0.43

1:G:303:THR:HG22 1:G:304:GLU:N 2.33 0.43Continued on next page...




Clashoverlap (Å)

1:H:350:GLY:C 1:H:352:SER:H 2.23 0.431:C:100:PHE:CG 1:C:109:ALA:HB2 2.53 0.421:C:220:HIS:O 1:C:220:HIS:CG 2.72 0.42

1:E:54:GLY:HA3 3:E:368:HOH:O 2.18 0.421:E:58:GLN:HB3 1:F:269:LEU:HD11 2.01 0.421:D:215:PRO:HG2 1:D:228:LEU:HB2 2.01 0.421:D:315:GLY:HA3 1:D:320:GLU:CG 2.48 0.421:A:124:ARG:HB3 1:A:128:MET:HB2 2.00 0.421:D:166:SER:O 1:D:169:PRO:HD2 2.19 0.42

1:D:204:VAL:HG21 1:D:246:LEU:HD21 2.01 0.421:F:258:VAL:CG1 1:F:263:GLY:HA2 2.49 0.421:F:46:LYS:HG2 1:F:72:VAL:HG22 2.02 0.421:F:60:LEU:O 1:F:60:LEU:HD12 2.19 0.421:G:49:ILE:CD1 1:G:61:ALA:HA 2.49 0.421:H:60:LEU:HD12 1:H:276:VAL:CG2 2.49 0.421:A:128:MET:HE3 1:A:133:LEU:HD13 2.01 0.421:F:127:GLY:C 1:F:129:THR:N 2.71 0.42

1:G:303:THR:HG21 1:G:305:LEU:HD13 2.01 0.421:G:244:SER:HA 1:G:331:TYR:OH 2.20 0.421:H:171:ALA:O 1:H:174:VAL:HB 2.20 0.421:A:100:PHE:CG 1:A:109:ALA:HB2 2.54 0.421:B:130:ARG:HG3 1:B:132:ASP:HA 2.02 0.421:B:88:ILE:HG22 1:B:97:VAL:HG11 2.02 0.421:C:63:LEU:CB 1:C:276:VAL:HG21 2.50 0.421:E:118:VAL:HB 1:E:159:LEU:HD12 2.01 0.421:H:119:PRO:HA 1:H:160:ILE:HB 2.01 0.421:H:193:ASP:OD2 1:H:220:HIS:CD2 2.64 0.421:H:336:LEU:CG 1:H:340:LYS:HE3 2.44 0.421:B:170:ILE:O 1:B:174:VAL:HG23 2.20 0.421:D:139:GLY:O 1:D:142:LYS:HB3 2.20 0.421:B:166:SER:O 1:B:170:ILE:HG13 2.20 0.421:F:81:ALA:HB3 1:F:82:PRO:HD3 2.02 0.42

1:G:303:THR:HG23 1:G:304:GLU:OE1 2.20 0.421:D:185:ARG:NH2 3:D:369:HOH:O 2.53 0.421:B:81:ALA:N 1:B:82:PRO:CD 2.83 0.41

1:E:123:PRO:HG3 1:E:125:LYS:HE3 2.01 0.411:E:129:THR:O 1:E:130:ARG:CB 2.64 0.411:F:56:ILE:CD1 1:F:271:MET:HG2 2.47 0.411:G:166:SER:O 1:G:170:ILE:HG13 2.20 0.411:G:76:TYR:HE1 1:G:102:GLY:O 2.03 0.411:E:104:GLN:N 1:E:104:GLN:CD 2.74 0.41





Clashoverlap (Å)

1:E:81:ALA:N 1:E:82:PRO:CD 2.83 0.411:F:48:ALA:HB2 1:F:113:MET:HG3 2.01 0.411:F:230:SER:HB3 1:F:329:ASN:ND2 2.35 0.411:B:218:GLY:HA2 1:B:308:PHE:CZ 2.56 0.411:D:121:GLY:O 1:D:122:VAL:HG13 2.19 0.41

1:D:69:LEU:HD21 1:D:287:ARG:NH1 2.36 0.411:D:315:GLY:HA2 3:D:374:HOH:O 2.20 0.411:E:255:THR:O 1:E:259:GLU:HB2 2.20 0.411:H:229:LEU:HA 1:H:232:VAL:HG23 2.02 0.411:B:60:LEU:HD12 1:B:276:VAL:HG22 2.02 0.411:C:166:SER:C 1:C:169:PRO:HD2 2.41 0.41

1:E:174:VAL:HG13 3:E:370:HOH:O 2.20 0.411:G:315:GLY:HA3 1:G:320:GLU:CD 2.41 0.411:G:306:PRO:HG2 1:G:347:ILE:HD13 2.02 0.411:C:302:VAL:HG22 1:C:324:SER:HA 2.02 0.411:C:226:LEU:HD22 1:C:336:LEU:HA 2.02 0.411:D:223:VAL:HG21 1:D:338:LYS:HE2 2.01 0.411:H:104:GLN:O 1:H:104:GLN:HG2 2.19 0.41

1:A:218:GLY:HA2 1:A:308:PHE:CZ 2.56 0.411:C:249:ARG:HG2 1:C:249:ARG:HH11 1.86 0.411:H:67:ASN:HA 1:H:68:PRO:HD2 1.91 0.41

1:A:219:GLY:HA3 1:A:224:THR:CG2 2.50 0.411:B:142:LYS:HE2 1:B:146:GLU:OE2 2.21 0.411:B:234:PRO:HB3 1:G:105:GLN:CD 2.41 0.411:E:78:VAL:O 1:E:79:VAL:HG13 2.20 0.41

1:G:124:ARG:HH21 1:G:128:MET:CB 2.34 0.411:H:253:GLY:O 1:H:256:GLU:HB2 2.20 0.41

1:A:258:VAL:CG1 1:A:263:GLY:HA2 2.51 0.411:B:208:ASP:OD1 1:B:210:ARG:HB2 2.21 0.411:D:133:LEU:HD12 1:D:133:LEU:C 2.41 0.411:D:144:LEU:O 1:D:148:ILE:HG13 2.21 0.411:G:284:ARG:O 1:G:289:ASP:HB2 2.20 0.411:G:330:GLU:HA 1:G:333:ARG:CZ 2.51 0.411:A:81:ALA:N 1:A:82:PRO:CD 2.84 0.41

1:E:238:PHE:HB2 1:E:243:ILE:HG12 2.02 0.411:G:198:ASN:OD1 1:G:213:ASP:HA 2.21 0.411:H:132:ASP:C 1:H:134:PHE:N 2.73 0.411:H:221:ALA:N 1:H:224:THR:HG22 2.35 0.41

1:H:85:THR:HG21 1:H:99:GLY:N 2.36 0.411:A:125:LYS:N 1:A:128:MET:CG 2.84 0.40

1:A:261:LYS:HG2 1:B:83:GLY:HA3 2.04 0.40Continued on next page...




Clashoverlap (Å)

1:A:60:LEU:HD13 1:A:276:VAL:HG22 2.03 0.401:D:166:SER:O 1:D:170:ILE:HG13 2.21 0.401:D:266:SER:O 1:D:267:ALA:C 2.59 0.401:D:281:ALA:O 1:D:292:VAL:HG11 2.21 0.401:D:81:ALA:N 1:D:82:PRO:CD 2.85 0.40

1:D:66:MET:HG3 1:D:91:MET:HE1 2.03 0.401:F:232:VAL:CG1 1:F:233:LYS:N 2.83 0.401:G:129:THR:HG22 1:G:130:ARG:H 1.84 0.40

1:D:55:GLY:O 1:D:268:THR:HG23 2.21 0.401:E:173:GLU:HB3 1:E:354:ILE:HG21 2.01 0.401:F:63:LEU:CD1 1:F:276:VAL:HG21 2.51 0.401:B:100:PHE:CG 1:B:109:ALA:HB2 2.56 0.401:C:232:VAL:HG22 1:C:233:LYS:N 2.35 0.401:E:228:LEU:HD13 1:E:231:GLN:NE2 2.37 0.40

1:E:70:VAL:O 1:E:95:ALA:HB2 2.21 0.401:G:262:ALA:O 1:G:264:ALA:N 2.54 0.40

1:H:329:ASN:OD1 1:H:332:GLU:HG3 2.22 0.401:H:169:PRO:HB3 1:H:351:VAL:CG2 2.51 0.401:A:187:LEU:N 1:A:187:LEU:HD12 2.35 0.401:D:127:GLY:O 1:D:129:THR:N 2.54 0.401:D:220:HIS:CE1 3:D:379:HOH:O 2.75 0.401:G:127:GLY:O 1:G:128:MET:HG3 2.21 0.401:H:182:ASP:C 1:H:184:LYS:H 2.25 0.40

There are no symmetry-related clashes.

5.3 Torsion angles i○

5.3.1 Protein backbone i○

In the following table, the Percentiles column shows the percent Ramachandran outliers of thechain as a percentile score with respect to all X-ray entries followed by that with respect to entriesof similar resolution.

The Analysed column shows the number of residues for which the backbone conformation wasanalysed, and the total number of residues.

Mol Chain Analysed Favoured Allowed Outliers Percentiles

1 A 311/326 (95%) 296 (95%) 11 (4%) 4 (1%) 13 23

1 B 311/326 (95%) 294 (94%) 13 (4%) 4 (1%) 13 23Continued on next page...

https://www.wwpdb.org/validation/2017/XrayValidationReportHelp#torsion_angles

https://www.wwpdb.org/validation/2017/XrayValidationReportHelp#protein_backbone


Continued from previous page...Mol Chain Analysed Favoured Allowed Outliers Percentiles

1 C 311/326 (95%) 300 (96%) 11 (4%) 0 100 100

1 D 311/326 (95%) 292 (94%) 16 (5%) 3 (1%) 17 31

1 E 311/326 (95%) 285 (92%) 20 (6%) 6 (2%) 9 15

1 F 311/326 (95%) 295 (95%) 9 (3%) 7 (2%) 7 11

1 G 311/326 (95%) 281 (90%) 24 (8%) 6 (2%) 9 15

1 H 311/326 (95%) 283 (91%) 19 (6%) 9 (3%) 5 7

All All 2488/2608 (95%) 2326 (94%) 123 (5%) 39 (2%) 11 19

All (39) Ramachandran outliers are listed below:

Mol Chain Res Type1 B 132 ASP1 F 130 ARG1 H 80 ASN1 A 80 ASN1 A 128 MET1 A 130 ARG1 B 263 GLY1 E 134 PHE1 F 129 THR1 F 131 ASP1 G 130 ARG1 H 94 GLY1 H 125 LYS1 A 125 LYS1 E 263 GLY1 E 341 LYS1 H 95 ALA1 B 321 GLU1 E 132 ASP1 F 120 ALA1 F 125 LYS1 G 80 ASN1 G 136 ILE1 G 263 GLY1 H 130 ARG1 H 131 ASP1 D 128 MET1 E 125 LYS1 F 80 ASN



Continued from previous page...Mol Chain Res Type1 F 124 ARG1 G 127 GLY1 B 120 ALA1 E 131 ASP1 G 125 LYS1 H 126 PRO1 H 183 PRO1 D 125 LYS1 D 126 PRO1 H 152 CYS

5.3.2 Protein sidechains i○

In the following table, the Percentiles column shows the percent sidechain outliers of the chain as apercentile score with respect to all X-ray entries followed by that with respect to entries of similarresolution.

The Analysed column shows the number of residues for which the sidechain conformation wasanalysed, and the total number of residues.

Mol Chain Analysed Rotameric Outliers Percentiles

1 A 247/256 (96%) 242 (98%) 5 (2%) 58 82

1 B 247/256 (96%) 246 (100%) 1 (0%) 92 98

1 C 247/256 (96%) 244 (99%) 3 (1%) 74 90

1 D 247/256 (96%) 245 (99%) 2 (1%) 83 94

1 E 247/256 (96%) 243 (98%) 4 (2%) 65 86

1 F 247/256 (96%) 239 (97%) 8 (3%) 42 69

1 G 247/256 (96%) 243 (98%) 4 (2%) 65 86

1 H 247/256 (96%) 243 (98%) 4 (2%) 65 86

All All 1976/2048 (96%) 1945 (98%) 31 (2%) 65 86

All (31) residues with a non-rotameric sidechain are listed below:

Mol Chain Res Type1 A 60 LEU1 A 129 THR1 A 191 MET1 A 224 THR1 A 302 VAL


https://www.wwpdb.org/validation/2017/XrayValidationReportHelp#protein_sidechains


Continued from previous page...Mol Chain Res Type1 B 132 ASP1 C 143 THR1 C 224 THR1 C 302 VAL1 D 191 MET1 D 268 THR1 E 187 LEU1 E 241 GLU1 E 289 ASP1 E 305 LEU1 F 60 LEU1 F 129 THR1 F 131 ASP1 F 132 ASP1 F 133 LEU1 F 143 THR1 F 191 MET1 F 241 GLU1 G 113 MET1 G 125 LYS1 G 191 MET1 G 241 GLU1 H 191 MET1 H 248 ASP1 H 289 ASP1 H 301 GLN

Some sidechains can be flipped to improve hydrogen bonding and reduce clashes. All (18) suchsidechains are listed below:

Mol Chain Res Type1 A 158 ASN1 A 220 HIS1 B 158 ASN1 B 220 HIS1 C 103 GLN1 C 104 GLN1 C 105 GLN1 C 317 ASN1 D 105 GLN1 D 317 ASN1 E 104 GLN1 E 158 ASN



Continued from previous page...Mol Chain Res Type1 F 158 ASN1 H 103 GLN1 H 158 ASN1 H 162 ASN1 H 220 HIS1 H 301 GLN

5.3.3 RNA i○

There are no RNA molecules in this entry.

5.4 Non-standard residues in protein, DNA, RNA chains i○

There are no non-standard protein/DNA/RNA residues in this entry.

5.5 Carbohydrates i○

There are no carbohydrates in this entry.

5.6 Ligand geometry i○

1 ligand is modelled in this entry.

In the following table, the Counts columns list the number of bonds (or angles) for which Mogulstatistics could be retrieved, the number of bonds (or angles) that are observed in the model andthe number of bonds (or angles) that are defined in the Chemical Component Dictionary. TheLink column lists molecule types, if any, to which the group is linked. The Z score for a bondlength (or angle) is the number of standard deviations the observed value is removed from theexpected value. A bond length (or angle) with |Z| > 2 is considered an outlier worth inspection.RMSZ is the root-mean-square of all Z scores of the bond lengths (or angles).

Mol Type Chain Res Link Bond lengths Bond anglesCounts RMSZ #|Z| > 2 Counts RMSZ #|Z| > 2

2 CIT C 1313 - 3,12,12 1.84 1 (33%) 3,17,17 1.86 1 (33%)

In the following table, the Chirals column lists the number of chiral outliers, the number of chiralcenters analysed, the number of these observed in the model and the number defined in theChemical Component Dictionary. Similar counts are reported in the Torsion and Rings columns.’-’ means no outliers of that kind were identified.

https://www.wwpdb.org/validation/2017/XrayValidationReportHelp#rna

https://www.wwpdb.org/validation/2017/XrayValidationReportHelp#nonstandard_residues_and_ligands




Mol Type Chain Res Link Chirals Torsions Rings2 CIT C 1313 - - 0/6/16/16 0/0/0/0

All (1) bond length outliers are listed below:

Mol Chain Res Type Atoms Z Observed(Å) Ideal(Å)2 C 1313 CIT C4-C3 2.46 1.58 1.54

All (1) bond angle outliers are listed below:

Mol Chain Res Type Atoms Z Observed(o) Ideal(o)2 C 1313 CIT C3-C4-C5 -3.04 110.39 114.95

There are no chirality outliers.

There are no torsion outliers.

There are no ring outliers.

No monomer is involved in short contacts.

5.7 Other polymers i○

There are no such residues in this entry.

5.8 Polymer linkage issues i○

There are no chain breaks in this entry.


https://www.wwpdb.org/validation/2017/XrayValidationReportHelp#polymer_linkage


6 Fit of model and data i○

6.1 Protein, DNA and RNA chains i○

In the following table, the column labelled ‘#RSRZ> 2’ contains the number (and percentage)of RSRZ outliers, followed by percent RSRZ outliers for the chain as percentile scores relative toall X-ray entries and entries of similar resolution. The OWAB column contains the minimum,median, 95th percentile and maximum values of the occupancy-weighted average B-factor perresidue. The column labelled ‘Q< 0.9’ lists the number of (and percentage) of residues with anaverage occupancy less than 0.9.

Mol Chain Analysed <RSRZ> #RSRZ>2 OWAB(Å2) Q<0.9

1 A 313/326 (96%) -0.42 7 (2%) 62 64 14, 27, 48, 126 0

1 B 313/326 (96%) -0.23 9 (2%) 51 55 18, 34, 65, 131 0

1 C 313/326 (96%) -0.58 1 (0%) 93 94 15, 26, 38, 62 0

1 D 313/326 (96%) -0.11 15 (4%) 30 32 18, 37, 65, 130 0

1 E 313/326 (96%) 0.18 13 (4%) 36 39 24, 52, 76, 130 0

1 F 313/326 (96%) -0.30 6 (1%) 66 69 19, 35, 57, 112 0

1 G 313/326 (96%) 0.09 14 (4%) 33 36 25, 50, 80, 122 0

1 H 313/326 (96%) 0.03 13 (4%) 36 39 28, 46, 80, 140 0

All All 2504/2608 (96%) -0.17 78 (3%) 49 52 14, 38, 73, 140 0

All (78) RSRZ outliers are listed below:

Mol Chain Res Type RSRZ1 H 128 MET 10.61 A 129 THR 8.81 D 129 THR 7.81 D 128 MET 7.81 F 128 MET 7.41 H 126 PRO 7.21 B 129 THR 6.51 H 127 GLY 6.01 B 128 MET 5.51 B 127 GLY 5.41 D 126 PRO 5.41 E 124 ARG 5.31 E 130 ARG 5.31 B 126 PRO 5.21 A 124 ARG 5.21 H 124 ARG 4.9


https://www.wwpdb.org/validation/2017/XrayValidationReportHelp#fit_model_data

https://www.wwpdb.org/validation/2017/XrayValidationReportHelp#fit_protein_na_chains


Continued from previous page...Mol Chain Res Type RSRZ1 G 129 THR 4.51 E 129 THR 4.51 E 126 PRO 4.51 D 356 SER 4.31 G 127 GLY 4.31 E 355 ARG 4.11 E 131 ASP 4.11 G 130 ARG 4.11 G 124 ARG 4.01 H 129 THR 4.01 F 126 PRO 3.91 H 125 LYS 3.91 G 356 SER 3.91 A 128 MET 3.81 D 124 ARG 3.81 E 356 SER 3.71 A 125 LYS 3.71 H 356 SER 3.61 D 125 LYS 3.61 F 127 GLY 3.61 D 127 GLY 3.51 A 126 PRO 3.41 G 355 ARG 3.41 A 127 GLY 3.31 B 131 ASP 3.31 H 130 ARG 3.21 D 132 ASP 3.21 D 355 ARG 3.21 E 125 LYS 3.21 H 355 ARG 3.01 F 125 LYS 2.91 E 127 GLY 2.91 B 356 SER 2.81 D 133 LEU 2.71 B 125 LYS 2.71 H 177 LYS 2.61 E 128 MET 2.61 D 131 ASP 2.61 H 44 GLY 2.51 F 356 SER 2.51 A 131 ASP 2.51 H 304 GLU 2.5



Continued from previous page...Mol Chain Res Type RSRZ1 G 128 MET 2.41 F 129 THR 2.41 D 130 ARG 2.41 G 341 LYS 2.41 G 331 TYR 2.41 G 178 ALA 2.41 B 355 ARG 2.31 G 133 LEU 2.31 H 133 LEU 2.31 E 291 GLY 2.21 E 154 ARG 2.21 D 123 PRO 2.21 G 123 PRO 2.21 E 240 GLN 2.21 D 154 ARG 2.21 G 154 ARG 2.11 B 124 ARG 2.11 D 301 GLN 2.11 G 348 GLU 2.01 C 356 SER 2.0

6.2 Non-standard residues in protein, DNA, RNA chains i○

There are no non-standard protein/DNA/RNA residues in this entry.

6.3 Carbohydrates i○

There are no carbohydrates in this entry.

6.4 Ligands i○

In the following table, the Atoms column lists the number of modelled atoms in the group and thenumber defined in the chemical component dictionary. The B-factors column lists the minimum,median, 95th percentile and maximum values of B factors of atoms in the group. The columnlabelled ‘Q< 0.9’ lists the number of atoms with occupancy less than 0.9.

Mol Type Chain Res Atoms RSCC RSR B-factors(Å2) Q<0.92 CIT C 1313 13/13 0.94 0.15 28,36,46,49 0

https://www.wwpdb.org/validation/2017/XrayValidationReportHelp#fit_nonstandard_and_ligands




6.5 Other polymers i○

There are no such residues in this entry.


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